CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3962_t1 (1607)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey ZIUSSTSXXLLKKK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.8526

PSA 96.22

MR 103.701

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.51976

PM7_Total_Energy_ev -4619.13192

PM7_Electronic_Energy_ev -32070.73608

PM7_Dipole_Debye 5.69216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -1.079

PM7_COSMO_Area_square_ang 406.63

PM7_COSMO_Volue_cubic_ang 430.51

PM7_Electron_Affinity_ev 1.079

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.9935

PM7_Electronigativity_ev 4.9935

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.1849587750670585

OPENEYE_Name (1~{E},4~{Z},6~{E})-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one

SMILES c1cc(c(cc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O

InChI 1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3

InChI_3D 1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-

AuxInfo 1/0/N:20,19,14,13,2,1,16,15,4,3,6,5,21,8,7,18,17,10,9,12,11,23,22,25,24,27,26/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17w18;d17;s18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:;6.9347,2.9887,0;-.8675,.4975,0;7.7993,3.4913,0;.8675,1.5027,0;7.8024,1.4861,0;.8675,.4975,0;6.9318,1.9887,0;-.8675,1.5027,0;8.6699,2.9887,0;0,2.0104,0;8.6758,1.9835,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1969,-.0088,0;.866,3.5104,0;10.4079,1.9835,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-1.735,2.0001,0;9.5344,3.4912,0;0,3.0104,0;9.5418,1.4835,0;0,-.5,0;6.5017,3.2387,0;-1.3001,.2469,0;7.7986,3.9913,0;1.3012,1.7514,0;7.8009,.9861,0;1.7321,-.5038,0;5.6324,1.7406,0;2.6003,.995,0;6.4963,.2393,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.1579,2.4165,0;10.6579,1.5505,0;10.8409,2.2335,0;4.3323,.9925,0;5.6281,-1.2594,0;-2.1673,1.7489,0;9.5329,3.9912,0;

Duplicates ChEBI3962_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t1.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	ZIUSSTSXXLLKKK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.8526
PSA	96.22
MR	103.701
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.51976
PM7_Total_Energy_ev	-4619.13192
PM7_Electronic_Energy_ev	-32070.73608
PM7_Dipole_Debye	5.69216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-1.079
PM7_COSMO_Area_square_ang	406.63
PM7_COSMO_Volue_cubic_ang	430.51
PM7_Electron_Affinity_ev	1.079
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.9935
PM7_Electronigativity_ev	4.9935
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.1849587750670585
OPENEYE_Name	(1~{E},4~{Z},6~{E})-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)hepta-1,4,6-trien-3-one
SMILES	c1cc(c(cc1C=CC(=O)C=C(C=Cc2ccc(c(c2)OC)O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=C/C(=O)/C=C/c2ccc(c(c2)OC)O)/O)ccc1O
InChI	1/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3
InChI_3D	1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4+,16-13-
AuxInfo	1/0/N:20,19,14,13,2,1,16,15,4,3,6,5,21,8,7,18,17,10,9,12,11,23,22,25,24,27,26/rA:47nCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;w13;w14;s15;s16;;;s17w18;d17;s18;s9;s10;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;/rC:;6.9347,2.9887,0;-.8675,.4975,0;7.7993,3.4913,0;.8675,1.5027,0;7.8024,1.4861,0;.8675,.4975,0;6.9318,1.9887,0;-.8675,1.5027,0;8.6699,2.9887,0;0,2.0104,0;8.6758,1.9835,0;1.7328,-.0038,0;6.0651,1.49,0;2.5995,.495,0;6.0636,.49,0;3.4648,-.0063,0;5.1969,-.0088,0;.866,3.5104,0;10.4079,1.9835,0;4.3316,.4925,0;3.4634,-1.0063,0;5.1954,-1.0088,0;-1.735,2.0001,0;9.5344,3.4912,0;0,3.0104,0;9.5418,1.4835,0;0,-.5,0;6.5017,3.2387,0;-1.3001,.2469,0;7.7986,3.9913,0;1.3012,1.7514,0;7.8009,.9861,0;1.7321,-.5038,0;5.6324,1.7406,0;2.6003,.995,0;6.4963,.2393,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;10.1579,2.4165,0;10.6579,1.5505,0;10.8409,2.2335,0;4.3323,.9925,0;5.6281,-1.2594,0;-2.1673,1.7489,0;9.5329,3.9912,0;
Duplicates	ChEBI3962_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3962_t1.sdf